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CHEMBRIDGE-ZINC02874645

 MMsINC code: MMs00731368
Type: Neutral
Formula: C20H21F3N6O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)Nc1cn(nc1)CCC
InChI:   InChI=1/C20H21F3N6O/c1-2-8-28-12-14(11-24-28)25-19(30)16-10-18-26-15(13-6-4-3-5-7-13)9-17(20(21,22)23)29(18)27-16/h3-7,10-12,15,17,26H,2,8-9H2,1H3,(H,25,30)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.423 g/mol  logS: -4.00609  SlogP: 5.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226788  Sterimol/B1: 3.12947  Sterimol/B2: 4.01202  Sterimol/B3: 4.1356
  Sterimol/B4: 5.413  Sterimol/L: 22.6474 
 
 Surface and Volume Properties
  Accessible surface: 682.725  Positive charged surface: 403.34  Negative charged surface: 279.384  Volume: 368.875
  Hydrophobic surface: 463.548  Hydrophilic surface: 219.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.